3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide

C15H17ClN4O — CID 56787010

IUPAC3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nncn2C2CC2)cc1Cl
InChIInChI=1S/C15H17ClN4O/c1-10-2-3-11(8-13(10)16)15(21)17-7-6-14-19-18-9-20(14)12-4-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,17,21)
InChIKeyOXKHNKOUZDEZKS-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.55
Rot. Bonds5

About 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide

3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide (PubChem CID 56787010) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
PubChem CID56787010
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nncn2C2CC2)cc1Cl
InChIInChI=1S/C15H17ClN4O/c1-10-2-3-11(8-13(10)16)15(21)17-7-6-14-19-18-9-20(14)12-4-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,17,21)
InChIKeyOXKHNKOUZDEZKS-UHFFFAOYSA-N
XLogP2.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[1-[(1R,5S)-3-(3-cyclopropyl-1,2,4-triazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 147830709
4-(5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazol-3-yl)-N-cyclopropylbenzamide
CID 54582134
N-((7-(3-Chlorobenzoyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl)cyclopropanecarboxamide
CID 42168370
1-(2-Chloro-5-fluorobenzoyl)-4-(3-cyclopropyl-4H-1,2,4-triazol-4-YL)piperidine
CID 91914641
2-(3-chlorophenyl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methylpropanamide
CID 72008495
3-chloro-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588870
3-chloro-N-[4-(1,2,4-triazol-1-yl)butyl]benzamide
CID 13588864
(3,5-Dichlorophenyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 45811839
(2-Chlorophenyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 45815452
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
CID 45824200
5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-fluorobenzamide
CID 45824201
5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzamide
CID 45895792

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide (CID 56787010) is 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nncn2C2CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
The InChIKey is OXKHNKOUZDEZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-10-2-3-11(8-13(10)16)15(21)17-7-6-14-19-18-9-20(14)12-4-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,17,21).
What are the key properties of 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide?
3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide has a molecular weight of 304.78 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-4-methylbenzamide is sourced from PubChem (CID 56787010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).